Vibrational Frequencies calculated at B3PW91/3-21G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Ag |
1786 |
1713 |
0.00 |
|
|
|
2 |
Ag |
988 |
948 |
0.00 |
|
|
|
3 |
Ag |
611 |
587 |
0.00 |
|
|
|
4 |
Ag |
419 |
402 |
0.00 |
|
|
|
5 |
Ag |
297 |
285 |
0.00 |
|
|
|
6 |
Au |
426 |
409 |
14.54 |
|
|
|
7 |
Au |
63 |
61 |
0.30 |
|
|
|
8 |
Bg |
771 |
740 |
0.00 |
|
|
|
9 |
Bu |
1813 |
1739 |
308.50 |
|
|
|
10 |
Bu |
746 |
716 |
474.26 |
|
|
|
11 |
Bu |
480 |
461 |
10.81 |
|
|
|
12 |
Bu |
213 |
204 |
6.97 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4306.3 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 4131.4 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.261 |
|
|
|
2 |
C |
0.261 |
|
|
|
3 |
O |
-0.350 |
|
|
|
4 |
O |
-0.350 |
|
|
|
5 |
Cl |
0.089 |
|
|
|
6 |
Cl |
0.089 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-49.507 |
3.277 |
0.000 |
y |
3.277 |
-48.861 |
0.000 |
z |
0.000 |
0.000 |
-44.709 |
|
Traceless |
| x | y | z |
x |
-2.723 |
3.277 |
0.000 |
y |
3.277 |
-1.753 |
0.000 |
z |
0.000 |
0.000 |
4.475 |
|
Polar |
3z2-r2 | 8.951 |
x2-y2 | -0.647 |
xy | 3.277 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.886 |
2.314 |
0.000 |
y |
2.314 |
7.201 |
0.000 |
z |
0.000 |
0.000 |
2.741 |
<r2> (average value of r
2) Å
2
<r2> |
245.063 |
(<r2>)1/2 |
15.654 |